logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06068546

 MMsINC code: MMs03521410
Type: Neutral
Formula: C8H7ClNS+
SMILES:   Clc1cc2sc[n+](c2cc1)C
InChI:   InChI=1/C8H7ClNS/c1-10-5-11-8-4-6(9)2-3-7(8)10/h2-5H,1H3/q+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=30.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.67 g/mol  logS: -2.6739  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177193  Sterimol/B1: 2.18989  Sterimol/B2: 2.51318  Sterimol/B3: 2.82435
  Sterimol/B4: 5.58155  Sterimol/L: 11.2494 
 
 Surface and Volume Properties
  Accessible surface: 347.433  Positive charged surface: 181.904  Negative charged surface: 165.529  Volume: 160.125
  Hydrophobic surface: 296.28  Hydrophilic surface: 51.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.